2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide

C20H22N6O2S — CID 39855833

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide (PubChem CID 39855833) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
• PubChem CID: 39855833
• Molecular Formula: C20H22N6O2S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.15
• IUPAC Name: 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCOCC3)nc2)c1
• InChI: InChI=1S/C20H22N6O2S/c1-14-3-2-4-15(11-14)19-23-24-20(29)26(19)13-18(27)22-16-5-6-17(21-12-16)25-7-9-28-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,22,27)(H,24,29)
• InChIKey: FNXDVBRXAVWKNR-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 88.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide (CID 39855833) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccc(N3CCOCC3)nc2)c1.

What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The InChIKey is FNXDVBRXAVWKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-14-3-2-4-15(11-14)19-23-24-20(29)26(19)13-18(27)22-16-5-6-17(21-12-16)25-7-9-28-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,22,27)(H,24,29).

What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 39855833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).